4-[(5-bromopyridine-3-carbonyl)amino]-2-methylbutanoic acid

C11H13BrN2O3 — CID 80538521

IUPAC4-[(5-bromopyridine-3-carbonyl)amino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)c1cncc(Br)c1)C(=O)O
InChIInChI=1S/C11H13BrN2O3/c1-7(11(16)17)2-3-14-10(15)8-4-9(12)6-13-5-8/h4-7H,2-3H2,1H3,(H,14,15)(H,16,17)
InChIKeyOEKSSPVMWHVGMF-UHFFFAOYSA-N
MW301.14 g/mol
LogP1.68
Rot. Bonds5

About 4-[(5-bromopyridine-3-carbonyl)amino]-2-methylbutanoic acid

4-[(5-bromopyridine-3-carbonyl)amino]-2-methylbutanoic acid (PubChem CID 80538521) has the molecular formula C11H13BrN2O3 and a molecular weight of 301.14 g/mol. Its IUPAC name is 4-[(5-bromopyridine-3-carbonyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(5-bromopyridine-3-carbonyl)amino]-2-methylbutanoic acid
PubChem CID80538521
Molecular FormulaC11H13BrN2O3
Molecular Weight301.14 g/mol
Exact Mass300.01
IUPAC Name4-[(5-bromopyridine-3-carbonyl)amino]-2-methylbutanoic acid
SMILESCC(CCNC(=O)c1cncc(Br)c1)C(=O)O
InChIInChI=1S/C11H13BrN2O3/c1-7(11(16)17)2-3-14-10(15)8-4-9(12)6-13-5-8/h4-7H,2-3H2,1H3,(H,14,15)(H,16,17)
InChIKeyOEKSSPVMWHVGMF-UHFFFAOYSA-N
XLogP1.68
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(5-bromopyridine-3-carbonyl)amino]-2-methylpentanoic acid
CID 104682071
5-bromo-N-(3-methylbutyl)pyridine-3-carboxamide
CID 21352689
5-bromo-N-[3-oxo-3-(propan-2-ylamino)propyl]pyridine-3-carboxamide
CID 47165798
2-[(5-bromopyridine-3-carbonyl)amino]pentanoic acid
CID 43630361
5-[(3,5-dibromobenzoyl)amino]-2-methylpentanoic acid
CID 107971700
5-bromo-N-[3-(methylamino)propyl]pyridine-3-carboxamide
CID 43600789
(2R)-2-[(5-bromopyridine-3-carbonyl)amino]propanoic acid
CID 28979301
5-bromo-N-(2,2-dimethylpropyl)pyridine-3-carboxamide
CID 61381313
5-bromo-N-[3-(butan-2-ylamino)-3-oxopropyl]pyridine-3-carboxamide
CID 61150398
5-bromo-N-(3-bromo-2-methylpropyl)pyridine-3-carboxamide
CID 114313414
5-bromo-N-(2-hydroxy-2,4-dimethylpentyl)pyridine-3-carboxamide
CID 66180153
4-[(5-bromothiophene-3-carbonyl)amino]-2-methylbutanoic acid
CID 80538251

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromopyridine-3-carbonyl)amino]-2-methylbutanoic acid?
The IUPAC name of 4-[(5-bromopyridine-3-carbonyl)amino]-2-methylbutanoic acid (CID 80538521) is 4-[(5-bromopyridine-3-carbonyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[(5-bromopyridine-3-carbonyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 4-[(5-bromopyridine-3-carbonyl)amino]-2-methylbutanoic acid is CC(CCNC(=O)c1cncc(Br)c1)C(=O)O.
What is the InChIKey of 4-[(5-bromopyridine-3-carbonyl)amino]-2-methylbutanoic acid?
The InChIKey is OEKSSPVMWHVGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3/c1-7(11(16)17)2-3-14-10(15)8-4-9(12)6-13-5-8/h4-7H,2-3H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-[(5-bromopyridine-3-carbonyl)amino]-2-methylbutanoic acid?
4-[(5-bromopyridine-3-carbonyl)amino]-2-methylbutanoic acid has a molecular weight of 301.14 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromopyridine-3-carbonyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 80538521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).